4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

C17H28O5 — CID 162868151

IUPAC4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCC1CC(C)C(O)C(C)C(=O)OC(C(C)O)C(C)C=CC1=O
InChIInChI=1S/C17H28O5/c1-9-6-7-14(19)10(2)8-11(3)15(20)12(4)17(21)22-16(9)13(5)18/h6-7,9-13,15-16,18,20H,8H2,1-5H3
InChIKeyBZXWGQHZMYPAJO-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.71
Rot. Bonds1

About 4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 162868151) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

Compound Name4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
PubChem CID162868151
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCC1CC(C)C(O)C(C)C(=O)OC(C(C)O)C(C)C=CC1=O
InChIInChI=1S/C17H28O5/c1-9-6-7-14(19)10(2)8-11(3)15(20)12(4)17(21)22-16(9)13(5)18/h6-7,9-13,15-16,18,20H,8H2,1-5H3
InChIKeyBZXWGQHZMYPAJO-UHFFFAOYSA-N
XLogP1.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The IUPAC name of 4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (CID 162868151) is 4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.
What is the SMILES notation for 4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The canonical SMILES for 4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is CC1CC(C)C(O)C(C)C(=O)OC(C(C)O)C(C)C=CC1=O.
What is the InChIKey of 4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The InChIKey is BZXWGQHZMYPAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-9-6-7-14(19)10(2)8-11(3)15(20)12(4)17(21)22-16(9)13(5)18/h6-7,9-13,15-16,18,20H,8H2,1-5H3.
What are the key properties of 4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 312.41 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 162868151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).